[5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone

C38H45FN10O2 — CID 163257140

About [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone

[5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone (PubChem CID 163257140) has the molecular formula C38H45FN10O2 and a molecular weight of 692.84 g/mol. Its IUPAC name is [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone.

Molecular Properties

• Compound Name: [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
• PubChem CID: 163257140
• Molecular Formula: C38H45FN10O2
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.37
• IUPAC Name: [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCN(C6CC(N(C)C)C6)CC5)cn3)CC4)n[nH]c2c1
• InChI: InChI=1S/C38H45FN10O2/c1-4-23-17-34(50)29(39)20-28(23)24-6-7-27-32(16-24)44-45-36(27)37-42-30-8-12-49(13-9-31(30)43-37)38(51)33-21-41-35(22-40-33)48-11-5-10-47(14-15-48)26-18-25(19-26)46(2)3/h6-7,16-17,20-22,25-26,50H,4-5,8-15,18-19H2,1-3H3,(H,42,43)(H,44,45)
• InChIKey: BLIGSNDZJNEAEW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 133.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?

The IUPAC name of [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone (CID 163257140) is [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone.

What is the SMILES notation for [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?

The canonical SMILES for [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCN(C6CC(N(C)C)C6)CC5)cn3)CC4)n[nH]c2c1.

What is the InChIKey of [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?

The InChIKey is BLIGSNDZJNEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN10O2/c1-4-23-17-34(50)29(39)20-28(23)24-6-7-27-32(16-24)44-45-36(27)37-42-30-8-12-49(13-9-31(30)43-37)38(51)33-21-41-35(22-40-33)48-11-5-10-47(14-15-48)26-18-25(19-26)46(2)3/h6-7,16-17,20-22,25-26,50H,4-5,8-15,18-19H2,1-3H3,(H,42,43)(H,44,45).

What are the key properties of [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?

[5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone has a molecular weight of 692.84 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone is sourced from PubChem (CID 163257140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).